4G1H
 
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5O14
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5NM2
 | | A2A Adenosine receptor cryo structure | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, (2S)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 4-{2-[(7-amino-2-furan-2-yl[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino]ethyl}phenol, ... | | Authors: | Weinert, T, Cheng, R, James, D, Gashi, D, Nogly, P, Jaeger, K, Dore, A.S, Geng, T, Cooke, R, Hennig, M, Standfuss, J. | | Deposit date: | 2017-04-05 | | Release date: | 2017-09-27 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.948 Å) | | Cite: | Serial millisecond crystallography for routine room-temperature structure determination at synchrotrons.
Nat Commun, 8, 2017
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5NM5
 | | Tubulin Darpin room-temperature structure in complex with Colchicine determined by serial millisecond crystallography | | Descriptor: | Designed Ankyrin Repeat Protein (DARPIN) D1, GUANOSINE-5'-DIPHOSPHATE, GUANOSINE-5'-TRIPHOSPHATE, ... | | Authors: | Weinert, T, Olieric, N, James, D, Gashi, D, Nogly, P, Jaeger, K, Steinmetz, M.O, Standfuss, J. | | Deposit date: | 2017-04-05 | | Release date: | 2017-09-27 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Serial millisecond crystallography for routine room-temperature structure determination at synchrotrons.
Nat Commun, 8, 2017
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5NQU
 | | Tubulin Darpin cryo structure | | Descriptor: | Designed Ankyrin Repeat Protein (DARPIN) D1, GUANOSINE-5'-DIPHOSPHATE, GUANOSINE-5'-TRIPHOSPHATE, ... | | Authors: | Weinert, T, Olieric, N, James, D, Gashi, D, Nogly, P, Jaeger, K, Steinmetz, M.O, Standfuss, J. | | Deposit date: | 2017-04-21 | | Release date: | 2017-09-27 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Serial millisecond crystallography for routine room-temperature structure determination at synchrotrons.
Nat Commun, 8, 2017
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5N4G
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5N4J
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5O1R
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5NM4
 | | A2A Adenosine receptor room-temperature structure determined by serial femtosecond crystallography | | Descriptor: | 4-{2-[(7-amino-2-furan-2-yl[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino]ethyl}phenol, Adenosine receptor A2a,Soluble cytochrome b562,Adenosine receptor A2a, CHOLESTEROL, ... | | Authors: | Weinert, T, Cheng, R, James, D, Gashi, D, Nogly, P, Jaeger, K, Hennig, M, Standfuss, J. | | Deposit date: | 2017-04-05 | | Release date: | 2017-09-27 | | Last modified: | 2018-11-14 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Serial millisecond crystallography for routine room-temperature structure determination at synchrotrons.
Nat Commun, 8, 2017
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5NJM
 | | Lysozyme room-temperature structure determined by serial millisecond crystallography | | Descriptor: | Lysozyme C | | Authors: | Weinert, T, Vera, L, Marsh, M, James, D, Gashi, D, Nogly, P, Jaeger, K, Standfuss, J. | | Deposit date: | 2017-03-29 | | Release date: | 2017-09-27 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Serial millisecond crystallography for routine room-temperature structure determination at synchrotrons.
Nat Commun, 8, 2017
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7B1P
 | | Crystal Structure of Human BACE-1 in Complex with Compound 38a (NB-854) | | Descriptor: | Beta-secretase 1, ~{N}-[3-[(3~{R},6~{R})-5-azanyl-3,6-dimethyl-6-(trifluoromethyl)-2~{H}-1,4-oxazin-3-yl]phenyl]-5-bromanyl-pyridine-2-carboxamide | | Authors: | Rondeau, J.M, Wirth, E. | | Deposit date: | 2020-11-25 | | Release date: | 2021-04-28 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Synthesis of the Potent, Selective, and Efficacious beta-Secretase (BACE1) Inhibitor NB-360.
J.Med.Chem., 64, 2021
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7B1Q
 | | Crystal Structure of Human BACE-1 in Complex with Compound NB-360 (compound 54) | | Descriptor: | Beta-secretase 1, ~{N}-[3-[(3~{R},6~{R})-5-azanyl-3,6-dimethyl-6-(trifluoromethyl)-2~{H}-1,4-oxazin-3-yl]-4-fluoranyl-phenyl]-5-cyano-3-methyl-pyridine-2-carboxamide | | Authors: | Rondeau, J.M, Wirth, E. | | Deposit date: | 2020-11-25 | | Release date: | 2021-04-28 | | Last modified: | 2021-05-05 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Synthesis of the Potent, Selective, and Efficacious beta-Secretase (BACE1) Inhibitor NB-360.
J.Med.Chem., 64, 2021
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7B1E
 | | BACE1 IN COMPLEX WITH compound 3 (NB-641) | | Descriptor: | Beta-secretase 1, ~{N}-[3-[(4~{S})-2-azanyl-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]phenyl]-5-bromanyl-pyridine-2-carboxamide | | Authors: | Rondeau, J.M, Wirth, E. | | Deposit date: | 2020-11-24 | | Release date: | 2021-04-28 | | Last modified: | 2021-05-05 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | Synthesis of the Potent, Selective, and Efficacious beta-Secretase (BACE1) Inhibitor NB-360.
J.Med.Chem., 64, 2021
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5NLX
 | | A2A Adenosine receptor room-temperature structure determined by serial millisecond crystallography | | Descriptor: | 4-{2-[(7-amino-2-furan-2-yl[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino]ethyl}phenol, Adenosine receptor A2a,Soluble cytochrome b562,Adenosine receptor A2a, CHOLESTEROL, ... | | Authors: | Weinert, T, Cheng, R, James, D, Gashi, D, Nogly, P, Jaeger, K, Dore, A.S, Geng, T, Cooke, R, Hennig, M, Standfuss, J. | | Deposit date: | 2017-04-05 | | Release date: | 2017-09-27 | | Method: | X-RAY DIFFRACTION (2.14 Å) | | Cite: | Serial millisecond crystallography for routine room-temperature structure determination at synchrotrons.
Nat Commun, 8, 2017
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5NQT
 | | Tubulin Darpin room-temperature structure determined by serial millisecond crystallography | | Descriptor: | DESIGNED ANKYRIN REPEAT PROTEIN (DARPIN) D1, GUANOSINE-5'-DIPHOSPHATE, GUANOSINE-5'-TRIPHOSPHATE, ... | | Authors: | Weinert, T, Olieric, N, James, D, Gashi, D, Nogly, P, Jaeger, K, Steinmetz, M.O, Standfuss, J. | | Deposit date: | 2017-04-21 | | Release date: | 2017-09-27 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Serial millisecond crystallography for routine room-temperature structure determination at synchrotrons.
Nat Commun, 8, 2017
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6EQM
 | | Crystal Structure of Human BACE-1 in Complex with CNP520 | | Descriptor: | Beta-secretase 1, ~{N}-[6-[(3~{R},6~{R})-5-azanyl-3,6-dimethyl-6-(trifluoromethyl)-2~{H}-1,4-oxazin-3-yl]-5-fluoranyl-pyridin-2-yl]-3-chloranyl-5-(trifluoromethyl)pyridine-2-carboxamide | | Authors: | Rondeau, J.-M, Wirth, E. | | Deposit date: | 2017-10-13 | | Release date: | 2018-09-19 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | The BACE-1 inhibitor CNP520 for prevention trials in Alzheimer's disease.
EMBO Mol Med, 10, 2018
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5JA4
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6FGY
 | | Crystal Structure of Human BACE-1 in Complex with amino-1,4-oxazine compound 4 | | Descriptor: | Beta-secretase 1, ~{N}-[3-[(3~{R})-5-azanyl-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]phenyl]-5-bromanyl-pyridine-2-carboxamide | | Authors: | Rondeau, J.-M, Bourgier, E. | | Deposit date: | 2018-01-11 | | Release date: | 2018-06-06 | | Last modified: | 2018-06-20 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Discovery of amino-1,4-oxazines as potent BACE-1 inhibitors.
Bioorg. Med. Chem. Lett., 28, 2018
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7ZDD
 | | Crystal structure of TRIM33 PHD-Bromodomain isoform B in complex with H3K10ac histone peptide. | | Descriptor: | 1,2-ETHANEDIOL, E3 ubiquitin-protein ligase TRIM33, Histone H3.X, ... | | Authors: | Caria, S, Duclos, S, Crespillo, S, Errey, J, Barker, J.J. | | Deposit date: | 2022-03-29 | | Release date: | 2022-06-29 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.625 Å) | | Cite: | Identification of Histone Peptide Binding Specificity and Small-Molecule Ligands for the TRIM33 alpha and TRIM33 beta Bromodomains.
Acs Chem.Biol., 17, 2022
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9FAL
 | | Gcase in complex with small molecule inhibitor 1 | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Tisi, D, Cleasby, A. | | Deposit date: | 2024-05-10 | | Release date: | 2024-07-03 | | Method: | X-RAY DIFFRACTION (1.39 Å) | | Cite: | Fragment-Based Discovery of a Series of Allosteric-Binding Site Modulators of beta-Glucocerebrosidase.
J.Med.Chem., 2024
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9FAY
 | | Gcase in complex with small molecule inhibitor 1 | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Tisi, D, Cleasby, A. | | Deposit date: | 2024-05-10 | | Release date: | 2024-07-03 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Fragment-Based Discovery of a Series of Allosteric-Binding Site Modulators of beta-Glucocerebrosidase.
J.Med.Chem., 2024
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9FAZ
 | | Gcase in complex with small molecule inhibitor 1 | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Tisi, D, Cleasby, A. | | Deposit date: | 2024-05-10 | | Release date: | 2024-07-03 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | Fragment-Based Discovery of a Series of Allosteric-Binding Site Modulators of beta-Glucocerebrosidase.
J.Med.Chem., 2024
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9FA6
 | | Gcase in complex with small molecule inhibitor 1 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Lysosomal acid glucosylceramidase, ... | | Authors: | Tisi, D, Cleasby, A. | | Deposit date: | 2024-05-10 | | Release date: | 2024-07-03 | | Method: | X-RAY DIFFRACTION (1.49 Å) | | Cite: | Fragment-Based Discovery of a Series of Allosteric-Binding Site Modulators of beta-Glucocerebrosidase.
J.Med.Chem., 2024
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9FDI
 | | Gcase in complex with small molecule inhibitor 1 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(phenylmethyl)piperidine, ... | | Authors: | Tisi, D, Cleasby, A. | | Deposit date: | 2024-05-17 | | Release date: | 2024-07-03 | | Method: | X-RAY DIFFRACTION (1.41 Å) | | Cite: | Fragment-Based Discovery of a Series of Allosteric-Binding Site Modulators of beta-Glucocerebrosidase.
J.Med.Chem., 2024
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9F9Z
 | | Gcase in complex with small molecule inhibitor 1 | | Descriptor: | (2~{S})-1-(2,6-dimethylphenoxy)propan-2-amine, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Lysosomal acid glucosylceramidase, ... | | Authors: | Tisi, D, Cleasby, A. | | Deposit date: | 2024-05-09 | | Release date: | 2024-07-03 | | Method: | X-RAY DIFFRACTION (2.279 Å) | | Cite: | Fragment-Based Discovery of a Series of Allosteric-Binding Site Modulators of beta-Glucocerebrosidase.
J.Med.Chem., 2024
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